tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate

C33H40FN5O4S — CID 140840567

About tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate

tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate (PubChem CID 140840567) has the molecular formula C33H40FN5O4S and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate
• PubChem CID: 140840567
• Molecular Formula: C33H40FN5O4S
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.28
• IUPAC Name: tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate
• SMILES: CC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC4)c(F)c3)nn2)CC1
• InChI: InChI=1S/C33H40FN5O4S/c1-20(40)39(5)24-9-6-21(7-10-24)16-29(41)35-28-18-25(23-12-15-44-19-23)30(38-37-28)22-8-11-26(27(34)17-22)33(13-14-33)36-31(42)43-32(2,3)4/h8,11-12,15,17-19,21,24H,6-7,9-10,13-14,16H2,1-5H3,(H,36,42)(H,35,37,41)
• InChIKey: MFZCOUFPEXMHDL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate (CID 140840567) is tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate is CC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC4)c(F)c3)nn2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate?

The InChIKey is MFZCOUFPEXMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O4S/c1-20(40)39(5)24-9-6-21(7-10-24)16-29(41)35-28-18-25(23-12-15-44-19-23)30(38-37-28)22-8-11-26(27(34)17-22)33(13-14-33)36-31(42)43-32(2,3)4/h8,11-12,15,17-19,21,24H,6-7,9-10,13-14,16H2,1-5H3,(H,36,42)(H,35,37,41).

What are the key properties of tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate?

tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate has a molecular weight of 621.78 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[6-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-4-thiophen-3-ylpyridazin-3-yl]-2-fluorophenyl]cyclopropyl]carbamate is sourced from PubChem (CID 140840567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).